Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : ! **************************************************************************************************
8 : !> \brief Calculation of the non-local pseudopotential contribution to the core Hamiltonian
9 : !> <a|V(non-local)|b> = <a|p(l,i)>*h(i,j)*<p(l,j)|b>
10 : !> \par History
11 : !> - refactered from qs_core_hamiltian [Joost VandeVondele, 2008-11-01]
12 : !> - full rewrite [jhu, 2009-01-23]
13 : !> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
14 : ! **************************************************************************************************
15 : MODULE core_ppnl
16 : USE ai_angmom, ONLY: angmom
17 : USE ai_overlap, ONLY: overlap
18 : USE atomic_kind_types, ONLY: atomic_kind_type,&
19 : get_atomic_kind_set
20 : USE basis_set_types, ONLY: gto_basis_set_p_type,&
21 : gto_basis_set_type
22 : USE cp_dbcsr_api, ONLY: dbcsr_add,&
23 : dbcsr_get_block_p,&
24 : dbcsr_p_type
25 : USE external_potential_types, ONLY: gth_potential_p_type,&
26 : gth_potential_type,&
27 : sgp_potential_p_type,&
28 : sgp_potential_type
29 : USE kinds, ONLY: dp,&
30 : int_8
31 : USE orbital_pointers, ONLY: init_orbital_pointers,&
32 : nco,&
33 : ncoset
34 : USE particle_types, ONLY: particle_type
35 : USE qs_force_types, ONLY: qs_force_type
36 : USE qs_kind_types, ONLY: get_qs_kind,&
37 : get_qs_kind_set,&
38 : qs_kind_type
39 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
40 : USE sap_kind_types, ONLY: alist_type,&
41 : clist_type,&
42 : get_alist,&
43 : release_sap_int,&
44 : sap_int_type,&
45 : sap_sort
46 : USE virial_methods, ONLY: virial_pair_force
47 : USE virial_types, ONLY: virial_type
48 :
49 : !$ USE OMP_LIB, ONLY: omp_lock_kind, &
50 : !$ omp_init_lock, omp_set_lock, &
51 : !$ omp_unset_lock, omp_destroy_lock
52 :
53 : #include "./base/base_uses.f90"
54 :
55 : IMPLICIT NONE
56 :
57 : PRIVATE
58 :
59 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ppnl'
60 :
61 : PUBLIC :: build_core_ppnl
62 :
63 : CONTAINS
64 :
65 : ! **************************************************************************************************
66 : !> \brief ...
67 : !> \param matrix_h ...
68 : !> \param matrix_p ...
69 : !> \param force ...
70 : !> \param virial ...
71 : !> \param calculate_forces ...
72 : !> \param use_virial ...
73 : !> \param nder ...
74 : !> \param qs_kind_set ...
75 : !> \param atomic_kind_set ...
76 : !> \param particle_set ...
77 : !> \param sab_orb ...
78 : !> \param sap_ppnl ...
79 : !> \param eps_ppnl ...
80 : !> \param nimages ...
81 : !> \param cell_to_index ...
82 : !> \param basis_type ...
83 : !> \param deltaR Weighting factors of the derivatives wrt. nuclear positions
84 : !> \param matrix_l ...
85 : !> \param atcore ...
86 : ! **************************************************************************************************
87 15018 : SUBROUTINE build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
88 : qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, &
89 15018 : nimages, cell_to_index, basis_type, deltaR, matrix_l, atcore)
90 :
91 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
92 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
93 : TYPE(virial_type), POINTER :: virial
94 : LOGICAL, INTENT(IN) :: calculate_forces
95 : LOGICAL :: use_virial
96 : INTEGER :: nder
97 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
98 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
99 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
100 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
101 : POINTER :: sab_orb, sap_ppnl
102 : REAL(KIND=dp), INTENT(IN) :: eps_ppnl
103 : INTEGER, INTENT(IN) :: nimages
104 : INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
105 : CHARACTER(LEN=*), INTENT(IN) :: basis_type
106 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
107 : OPTIONAL :: deltaR
108 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
109 : POINTER :: matrix_l
110 : REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
111 : OPTIONAL :: atcore
112 :
113 : CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppnl'
114 :
115 : INTEGER :: atom_a, first_col, handle, i, i_dim, iab, iac, iatom, ib, ibc, icol, ikind, &
116 : ilist, img, irow, iset, j, jatom, jb, jkind, jneighbor, kac, katom, kbc, kkind, l, &
117 : lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, &
118 : maxsgf, na, natom, nb, ncoa, ncoc, nkind, nlist, nneighbor, nnl, np, nppnl, nprjc, nseta, &
119 : nsgfa, prjc, sgfa, slot
120 15018 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
121 : INTEGER, DIMENSION(3) :: cell_b, cell_c
122 15018 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nprj_ppnl, &
123 15018 : nsgf_seta
124 15018 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
125 : LOGICAL :: do_dR, do_gth, do_kp, do_soc, doat, &
126 : found, ppnl_present
127 : REAL(KIND=dp) :: atk, dac, f0, ppnl_radius
128 15018 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: radp
129 15018 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: sab, work
130 15018 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ai_work, lab, work_l
131 : REAL(KIND=dp), DIMENSION(1) :: rprjc, zetc
132 : REAL(KIND=dp), DIMENSION(3) :: fa, fb, rab, rac, rbc
133 : REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
134 : TYPE(gto_basis_set_type), POINTER :: orb_basis_set
135 15018 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set
136 : TYPE(gth_potential_type), POINTER :: gth_potential
137 15018 : TYPE(gth_potential_p_type), DIMENSION(:), POINTER :: gpotential
138 : TYPE(clist_type), POINTER :: clist
139 : TYPE(alist_type), POINTER :: alist_ac, alist_bc
140 30036 : REAL(KIND=dp), DIMENSION(SIZE(particle_set)) :: at_thread
141 15018 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, alkint, bchint, bcint, &
142 15018 : blkint
143 15018 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj, h_block, l_block_x, l_block_y, &
144 15018 : l_block_z, p_block, r_2block, &
145 15018 : r_3block, rpgfa, sphi_a, vprj_ppnl, &
146 15018 : wprj_ppnl, zeta
147 15018 : REAL(KIND=dp), DIMENSION(:), POINTER :: a_nl, alpha_ppnl, hprj, set_radius_a
148 30036 : REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
149 15018 : TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
150 15018 : TYPE(sgp_potential_p_type), DIMENSION(:), POINTER :: spotential
151 : TYPE(sgp_potential_type), POINTER :: sgp_potential
152 :
153 : !$ INTEGER(kind=omp_lock_kind), &
154 15018 : !$ ALLOCATABLE, DIMENSION(:) :: locks
155 : !$ INTEGER(KIND=int_8) :: iatom8
156 : !$ INTEGER :: lock_num, hash
157 : !$ INTEGER, PARAMETER :: nlock = 501
158 :
159 : MARK_USED(int_8)
160 :
161 15018 : do_dR = .FALSE.
162 72 : IF (PRESENT(deltaR)) do_dR = .TRUE.
163 15018 : doat = .FALSE.
164 15018 : IF (PRESENT(atcore)) doat = .TRUE.
165 15018 : IF ((calculate_forces .OR. doat) .AND. do_dR) THEN
166 0 : CPABORT("core_ppl: incompatible options")
167 : END IF
168 :
169 15018 : IF (calculate_forces) THEN
170 6431 : CALL timeset(routineN//"_forces", handle)
171 : ELSE
172 8587 : CALL timeset(routineN, handle)
173 : END IF
174 :
175 15018 : do_soc = PRESENT(matrix_l)
176 :
177 15018 : ppnl_present = ASSOCIATED(sap_ppnl)
178 :
179 15018 : IF (ppnl_present) THEN
180 :
181 15018 : nkind = SIZE(atomic_kind_set)
182 15018 : natom = SIZE(particle_set)
183 :
184 15018 : do_kp = (nimages > 1)
185 :
186 15018 : IF (do_kp) THEN
187 228 : CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
188 : END IF
189 :
190 15018 : IF (calculate_forces .OR. doat) THEN
191 6493 : IF (SIZE(matrix_p, 1) == 2) THEN
192 1982 : DO img = 1, nimages
193 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
194 1292 : alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
195 : CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
196 1982 : alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
197 : END DO
198 : END IF
199 : END IF
200 :
201 15018 : maxder = ncoset(nder)
202 :
203 : CALL get_qs_kind_set(qs_kind_set, &
204 : maxco=maxco, &
205 : maxlgto=maxlgto, &
206 : maxsgf=maxsgf, &
207 : maxlppnl=maxlppnl, &
208 : maxppnl=maxppnl, &
209 15018 : basis_type=basis_type)
210 :
211 15018 : maxl = MAX(maxlgto, maxlppnl)
212 15018 : CALL init_orbital_pointers(maxl + nder + 1)
213 :
214 15018 : ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl)
215 15018 : ldai = ncoset(maxl + nder + 1)
216 :
217 : ! sap_int needs to be shared as multiple threads need to access this
218 103142 : ALLOCATE (sap_int(nkind*nkind))
219 73106 : DO i = 1, nkind*nkind
220 58088 : NULLIFY (sap_int(i)%alist, sap_int(i)%asort, sap_int(i)%aindex)
221 73106 : sap_int(i)%nalist = 0
222 : END DO
223 :
224 : ! Set up direct access to basis and potential
225 160026 : ALLOCATE (basis_set(nkind), gpotential(nkind), spotential(nkind))
226 43330 : DO ikind = 1, nkind
227 28312 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
228 28312 : IF (ASSOCIATED(orb_basis_set)) THEN
229 28312 : basis_set(ikind)%gto_basis_set => orb_basis_set
230 : ELSE
231 0 : NULLIFY (basis_set(ikind)%gto_basis_set)
232 : END IF
233 28312 : CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential)
234 28312 : NULLIFY (gpotential(ikind)%gth_potential)
235 28312 : NULLIFY (spotential(ikind)%sgp_potential)
236 43330 : IF (ASSOCIATED(gth_potential)) THEN
237 28064 : gpotential(ikind)%gth_potential => gth_potential
238 28064 : IF (do_soc .AND. (.NOT. gth_potential%soc)) THEN
239 0 : CPABORT("Spin-orbit coupling selected, but GTH potential without SOC parameters provided")
240 : END IF
241 248 : ELSE IF (ASSOCIATED(sgp_potential)) THEN
242 10 : spotential(ikind)%sgp_potential => sgp_potential
243 : END IF
244 : END DO
245 :
246 : ! Allocate sap int
247 788882 : DO slot = 1, sap_ppnl(1)%nl_size
248 :
249 773864 : ikind = sap_ppnl(1)%nlist_task(slot)%ikind
250 773864 : kkind = sap_ppnl(1)%nlist_task(slot)%jkind
251 773864 : iatom = sap_ppnl(1)%nlist_task(slot)%iatom
252 773864 : katom = sap_ppnl(1)%nlist_task(slot)%jatom
253 773864 : nlist = sap_ppnl(1)%nlist_task(slot)%nlist
254 773864 : ilist = sap_ppnl(1)%nlist_task(slot)%ilist
255 773864 : nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
256 :
257 773864 : iac = ikind + nkind*(kkind - 1)
258 773864 : IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
259 773864 : IF (.NOT. ASSOCIATED(gpotential(kkind)%gth_potential) .AND. &
260 : .NOT. ASSOCIATED(spotential(kkind)%sgp_potential)) CYCLE
261 773864 : IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) THEN
262 31766 : sap_int(iac)%a_kind = ikind
263 31766 : sap_int(iac)%p_kind = kkind
264 31766 : sap_int(iac)%nalist = nlist
265 158650 : ALLOCATE (sap_int(iac)%alist(nlist))
266 95118 : DO i = 1, nlist
267 63352 : NULLIFY (sap_int(iac)%alist(i)%clist)
268 63352 : sap_int(iac)%alist(i)%aatom = 0
269 95118 : sap_int(iac)%alist(i)%nclist = 0
270 : END DO
271 : END IF
272 788882 : IF (.NOT. ASSOCIATED(sap_int(iac)%alist(ilist)%clist)) THEN
273 63294 : sap_int(iac)%alist(ilist)%aatom = iatom
274 63294 : sap_int(iac)%alist(ilist)%nclist = nneighbor
275 1343510 : ALLOCATE (sap_int(iac)%alist(ilist)%clist(nneighbor))
276 837158 : DO i = 1, nneighbor
277 837158 : sap_int(iac)%alist(ilist)%clist(i)%catom = 0
278 : END DO
279 : END IF
280 : END DO
281 :
282 : ! Calculate the overlap integrals <a|p>
283 : !$OMP PARALLEL &
284 : !$OMP DEFAULT (NONE) &
285 : !$OMP SHARED (basis_set, gpotential, spotential, maxder, ncoset, &
286 : !$OMP sap_ppnl, sap_int, nkind, ldsab, ldai, nder, nco, do_soc ) &
287 : !$OMP PRIVATE (ikind, kkind, iatom, katom, nlist, ilist, nneighbor, jneighbor, &
288 : !$OMP cell_c, rac, iac, first_sgfa, la_max, la_min, npgfa, nseta, nsgfa, nsgf_seta, &
289 : !$OMP slot, sphi_a, zeta, cprj, hprj, lppnl, nppnl, nprj_ppnl, &
290 : !$OMP clist, iset, ncoa, sgfa, prjc, work, work_l, sab, lab, ai_work, nprjc, &
291 : !$OMP ppnl_radius, ncoc, rpgfa, first_col, vprj_ppnl, wprj_ppnl, i, j, l, do_gth, &
292 : !$OMP set_radius_a, rprjc, dac, lc_max, lc_min, zetc, alpha_ppnl, &
293 15018 : !$OMP na, nb, np, nnl, a_nl, radp, i_dim, ib, jb)
294 :
295 : ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
296 : sab = 0.0_dp
297 : ALLOCATE (ai_work(ldai, ldai, ncoset(nder + 1)))
298 : ai_work = 0.0_dp
299 : IF (do_soc) THEN
300 : ALLOCATE (lab(ldsab, ldsab, 3), work_l(ldsab, ldsab, 3))
301 : lab = 0.0_dp
302 : END IF
303 :
304 : !$OMP DO SCHEDULE(GUIDED)
305 : DO slot = 1, sap_ppnl(1)%nl_size
306 :
307 : ikind = sap_ppnl(1)%nlist_task(slot)%ikind
308 : kkind = sap_ppnl(1)%nlist_task(slot)%jkind
309 : iatom = sap_ppnl(1)%nlist_task(slot)%iatom
310 : katom = sap_ppnl(1)%nlist_task(slot)%jatom
311 : nlist = sap_ppnl(1)%nlist_task(slot)%nlist
312 : ilist = sap_ppnl(1)%nlist_task(slot)%ilist
313 : nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
314 : jneighbor = sap_ppnl(1)%nlist_task(slot)%inode
315 : cell_c(:) = sap_ppnl(1)%nlist_task(slot)%cell(:)
316 : rac(1:3) = sap_ppnl(1)%nlist_task(slot)%r(1:3)
317 :
318 : iac = ikind + nkind*(kkind - 1)
319 : IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
320 : ! Get definition of basis set
321 : first_sgfa => basis_set(ikind)%gto_basis_set%first_sgf
322 : la_max => basis_set(ikind)%gto_basis_set%lmax
323 : la_min => basis_set(ikind)%gto_basis_set%lmin
324 : npgfa => basis_set(ikind)%gto_basis_set%npgf
325 : nseta = basis_set(ikind)%gto_basis_set%nset
326 : nsgfa = basis_set(ikind)%gto_basis_set%nsgf
327 : nsgf_seta => basis_set(ikind)%gto_basis_set%nsgf_set
328 : rpgfa => basis_set(ikind)%gto_basis_set%pgf_radius
329 : set_radius_a => basis_set(ikind)%gto_basis_set%set_radius
330 : sphi_a => basis_set(ikind)%gto_basis_set%sphi
331 : zeta => basis_set(ikind)%gto_basis_set%zet
332 : ! Get definition of PP projectors
333 : IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN
334 : ! GTH potential
335 : do_gth = .TRUE.
336 : alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl
337 : cprj => gpotential(kkind)%gth_potential%cprj
338 : lppnl = gpotential(kkind)%gth_potential%lppnl
339 : nppnl = gpotential(kkind)%gth_potential%nppnl
340 : nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl
341 : ppnl_radius = gpotential(kkind)%gth_potential%ppnl_radius
342 : vprj_ppnl => gpotential(kkind)%gth_potential%vprj_ppnl
343 : wprj_ppnl => gpotential(kkind)%gth_potential%wprj_ppnl
344 : ELSE IF (ASSOCIATED(spotential(kkind)%sgp_potential)) THEN
345 : ! SGP potential
346 : do_gth = .FALSE.
347 : nprjc = spotential(kkind)%sgp_potential%nppnl
348 : IF (nprjc == 0) CYCLE
349 : nnl = spotential(kkind)%sgp_potential%n_nonlocal
350 : lppnl = spotential(kkind)%sgp_potential%lmax
351 : a_nl => spotential(kkind)%sgp_potential%a_nonlocal
352 : ppnl_radius = spotential(kkind)%sgp_potential%ppnl_radius
353 : ALLOCATE (radp(nnl))
354 : radp(:) = ppnl_radius
355 : cprj => spotential(kkind)%sgp_potential%cprj_ppnl
356 : hprj => spotential(kkind)%sgp_potential%vprj_ppnl
357 : nppnl = SIZE(cprj, 2)
358 : ELSE
359 : CYCLE
360 : END IF
361 :
362 : dac = SQRT(SUM(rac*rac))
363 : clist => sap_int(iac)%alist(ilist)%clist(jneighbor)
364 : clist%catom = katom
365 : clist%cell = cell_c
366 : clist%rac = rac
367 : ALLOCATE (clist%acint(nsgfa, nppnl, maxder), &
368 : clist%achint(nsgfa, nppnl, maxder), &
369 : clist%alint(nsgfa, nppnl, 3), &
370 : clist%alkint(nsgfa, nppnl, 3))
371 : clist%acint = 0.0_dp
372 : clist%achint = 0.0_dp
373 : clist%alint = 0.0_dp
374 : clist%alkint = 0.0_dp
375 :
376 : clist%nsgf_cnt = 0
377 : NULLIFY (clist%sgf_list)
378 : DO iset = 1, nseta
379 : ncoa = npgfa(iset)*ncoset(la_max(iset))
380 : sgfa = first_sgfa(1, iset)
381 : IF (do_gth) THEN
382 : ! GTH potential
383 : prjc = 1
384 : work = 0.0_dp
385 : DO l = 0, lppnl
386 : nprjc = nprj_ppnl(l)*nco(l)
387 : IF (nprjc == 0) CYCLE
388 : rprjc(1) = ppnl_radius
389 : IF (set_radius_a(iset) + rprjc(1) < dac) CYCLE
390 : lc_max = l + 2*(nprj_ppnl(l) - 1)
391 : lc_min = l
392 : zetc(1) = alpha_ppnl(l)
393 : ncoc = ncoset(lc_max)
394 :
395 : ! Calculate the primitive overlap integrals
396 : CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
397 : lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai)
398 : ! Transformation step projector functions (Cartesian -> spherical)
399 : na = ncoa
400 : nb = nprjc
401 : np = ncoc
402 : DO i = 1, maxder
403 : first_col = (i - 1)*ldsab
404 : ! CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, first_col + 1), SIZE(sab, 1), &
405 : ! cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab)
406 : work(1:na, first_col + prjc:first_col + prjc + nb - 1) = &
407 : MATMUL(sab(1:na, first_col + 1:first_col + np), cprj(1:np, prjc:prjc + nb - 1))
408 : END DO
409 :
410 : IF (do_soc) THEN
411 : ! Calculate the primitive angular momentum integrals needed for spin-orbit coupling
412 : lab = 0.0_dp
413 : CALL angmom(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
414 : lc_max, 1, zetc, rprjc, -rac, [0._dp, 0._dp, 0._dp], lab)
415 : DO i_dim = 1, 3
416 : work_l(1:na, prjc:prjc + nb - 1, i_dim) = &
417 : MATMUL(lab(1:na, 1:np, i_dim), cprj(1:np, prjc:prjc + nb - 1))
418 : END DO
419 : END IF
420 :
421 : prjc = prjc + nprjc
422 :
423 : END DO
424 : na = nsgf_seta(iset)
425 : nb = nppnl
426 : np = ncoa
427 : DO i = 1, maxder
428 : first_col = (i - 1)*ldsab + 1
429 : ! Contraction step (basis functions)
430 : ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
431 : ! work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
432 : clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
433 : MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, first_col:first_col + nb - 1))
434 : ! Multiply with interaction matrix(h)
435 : ! CALL dgemm("N", "N", nsgf_seta(iset), nppnl, nppnl, 1.0_dp, clist%acint(sgfa, 1, i), nsgfa, &
436 : ! vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa)
437 : clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = &
438 : MATMUL(clist%acint(sgfa:sgfa + na - 1, 1:nb, i), vprj_ppnl(1:nb, 1:nb))
439 : END DO
440 : IF (do_soc) THEN
441 : DO i_dim = 1, 3
442 : clist%alint(sgfa:sgfa + na - 1, 1:nb, i_dim) = &
443 : MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work_l(1:np, 1:nb, i_dim))
444 : clist%alkint(sgfa:sgfa + na - 1, 1:nb, i_dim) = &
445 : MATMUL(clist%alint(sgfa:sgfa + na - 1, 1:nb, i_dim), wprj_ppnl(1:nb, 1:nb))
446 : END DO
447 : END IF
448 : ELSE
449 : ! SGP potential
450 : ! Calculate the primitive overlap integrals
451 : CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
452 : lppnl, 0, nnl, radp, a_nl, rac, dac, sab, nder, .TRUE., ai_work, ldai)
453 : na = nsgf_seta(iset)
454 : nb = nppnl
455 : np = ncoa
456 : DO i = 1, maxder
457 : first_col = (i - 1)*ldsab + 1
458 : ! Transformation step projector functions (cartesian->spherical)
459 : ! CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, &
460 : ! cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab)
461 : work(1:np, 1:nb) = MATMUL(sab(1:np, first_col:first_col + nprjc - 1), cprj(1:nprjc, 1:nb))
462 : ! Contraction step (basis functions)
463 : ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
464 : ! work(1, 1), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
465 : clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
466 : MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, 1:nb))
467 : ! *** Multiply with interaction matrix(h) ***
468 : ncoc = sgfa + nsgf_seta(iset) - 1
469 : DO j = 1, nppnl
470 : clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
471 : END DO
472 : END DO
473 : END IF
474 : END DO
475 : clist%maxac = MAXVAL(ABS(clist%acint(:, :, 1)))
476 : clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
477 : IF (.NOT. do_gth) DEALLOCATE (radp)
478 : END DO
479 :
480 : DEALLOCATE (sab, ai_work, work)
481 : IF (do_soc) DEALLOCATE (lab, work_l)
482 : !$OMP END PARALLEL
483 :
484 : ! Set up a sorting index
485 15018 : CALL sap_sort(sap_int)
486 : ! All integrals needed have been calculated and stored in sap_int
487 : ! We now calculate the Hamiltonian matrix elements
488 :
489 240034 : force_thread = 0.0_dp
490 71272 : at_thread = 0.0_dp
491 15018 : pv_thread = 0.0_dp
492 :
493 : !$OMP PARALLEL &
494 : !$OMP DEFAULT (NONE) &
495 : !$OMP SHARED (do_kp, basis_set, matrix_h, matrix_l, cell_to_index,&
496 : !$OMP sab_orb, matrix_p, sap_int, nkind, eps_ppnl, force, &
497 : !$OMP doat, do_dR, deltaR, maxder, nder, &
498 : !$OMP locks, virial, use_virial, calculate_forces, do_soc, natom) &
499 : !$OMP PRIVATE (ikind, jkind, iatom, jatom, cell_b, rab, &
500 : !$OMP slot, iab, atom_a, f0, irow, icol, h_block, &
501 : !$OMP l_block_x, l_block_y, l_block_z, lock_num, &
502 : !$OMP r_2block, r_3block, atk, &
503 : !$OMP found,p_block, iac, ibc, alist_ac, alist_bc, acint, bcint, &
504 : !$OMP achint, bchint, alkint, blkint, &
505 : !$OMP na, np, nb, katom, j, fa, fb, rbc, rac, &
506 : !$OMP kkind, kac, kbc, i, img, hash, iatom8) &
507 15018 : !$OMP REDUCTION (+ : at_thread, pv_thread, force_thread )
508 :
509 : !$OMP SINGLE
510 : !$ ALLOCATE (locks(nlock))
511 : !$OMP END SINGLE
512 :
513 : !$OMP DO
514 : !$ DO lock_num = 1, nlock
515 : !$ call omp_init_lock(locks(lock_num))
516 : !$ END DO
517 : !$OMP END DO
518 :
519 : !$OMP DO SCHEDULE(GUIDED)
520 : DO slot = 1, sab_orb(1)%nl_size
521 :
522 : ikind = sab_orb(1)%nlist_task(slot)%ikind
523 : jkind = sab_orb(1)%nlist_task(slot)%jkind
524 : iatom = sab_orb(1)%nlist_task(slot)%iatom
525 : jatom = sab_orb(1)%nlist_task(slot)%jatom
526 : cell_b(:) = sab_orb(1)%nlist_task(slot)%cell(:)
527 : rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
528 :
529 : IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
530 : IF (.NOT. ASSOCIATED(basis_set(jkind)%gto_basis_set)) CYCLE
531 :
532 : iab = ikind + nkind*(jkind - 1)
533 :
534 : ! Use the symmetry of the first derivatives
535 : IF (iatom == jatom) THEN
536 : f0 = 1.0_dp
537 : ELSE
538 : f0 = 2.0_dp
539 : END IF
540 :
541 : IF (do_kp) THEN
542 : img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
543 : ELSE
544 : img = 1
545 : END IF
546 :
547 : ! Create matrix blocks for a new matrix block column
548 : IF (iatom <= jatom) THEN
549 : irow = iatom
550 : icol = jatom
551 : ELSE
552 : irow = jatom
553 : icol = iatom
554 : END IF
555 : NULLIFY (h_block)
556 : CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
557 : IF (do_soc) THEN
558 : NULLIFY (l_block_x, l_block_y, l_block_z)
559 : CALL dbcsr_get_block_p(matrix_l(1, img)%matrix, irow, icol, l_block_x, found)
560 : CALL dbcsr_get_block_p(matrix_l(2, img)%matrix, irow, icol, l_block_y, found)
561 : CALL dbcsr_get_block_p(matrix_l(3, img)%matrix, irow, icol, l_block_z, found)
562 : END IF
563 :
564 : IF (do_dR) THEN
565 : NULLIFY (r_2block, r_3block)
566 : CALL dbcsr_get_block_p(matrix_h(2, img)%matrix, irow, icol, r_2block, found)
567 : CALL dbcsr_get_block_p(matrix_h(3, img)%matrix, irow, icol, r_3block, found)
568 : END IF
569 :
570 : IF (calculate_forces .OR. doat) THEN
571 : NULLIFY (p_block)
572 : CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
573 : END IF
574 :
575 : ! loop over all kinds for projector atom
576 : IF (ASSOCIATED(h_block)) THEN
577 : !$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
578 : !$ hash = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
579 :
580 : DO kkind = 1, nkind
581 : iac = ikind + nkind*(kkind - 1)
582 : ibc = jkind + nkind*(kkind - 1)
583 : IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) CYCLE
584 : IF (.NOT. ASSOCIATED(sap_int(ibc)%alist)) CYCLE
585 : CALL get_alist(sap_int(iac), alist_ac, iatom)
586 : CALL get_alist(sap_int(ibc), alist_bc, jatom)
587 : IF (.NOT. ASSOCIATED(alist_ac)) CYCLE
588 : IF (.NOT. ASSOCIATED(alist_bc)) CYCLE
589 : DO kac = 1, alist_ac%nclist
590 : DO kbc = 1, alist_bc%nclist
591 : IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) CYCLE
592 : IF (ALL(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
593 : IF (alist_ac%clist(kac)%maxac*alist_bc%clist(kbc)%maxach < eps_ppnl) CYCLE
594 : acint => alist_ac%clist(kac)%acint
595 : bcint => alist_bc%clist(kbc)%acint
596 : achint => alist_ac%clist(kac)%achint
597 : bchint => alist_bc%clist(kbc)%achint
598 : IF (do_soc) THEN
599 : alkint => alist_ac%clist(kac)%alkint
600 : blkint => alist_bc%clist(kbc)%alkint
601 : END IF
602 : na = SIZE(acint, 1)
603 : np = SIZE(acint, 2)
604 : nb = SIZE(bcint, 1)
605 : !$ CALL omp_set_lock(locks(hash))
606 : IF (.NOT. do_dR) THEN
607 : IF (iatom <= jatom) THEN
608 : h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
609 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, 1)))
610 : ELSE
611 : h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
612 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, 1)))
613 : END IF
614 : END IF
615 : IF (do_soc) THEN
616 : IF (iatom <= jatom) THEN
617 : l_block_x(1:na, 1:nb) = l_block_x(1:na, 1:nb) + &
618 : MATMUL(alkint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, 1)))
619 : l_block_y(1:na, 1:nb) = l_block_y(1:na, 1:nb) + &
620 : MATMUL(alkint(1:na, 1:np, 2), TRANSPOSE(bcint(1:nb, 1:np, 1)))
621 : l_block_z(1:na, 1:nb) = l_block_z(1:na, 1:nb) + &
622 : MATMUL(alkint(1:na, 1:np, 3), TRANSPOSE(bcint(1:nb, 1:np, 1)))
623 :
624 : ELSE
625 : l_block_x(1:nb, 1:na) = l_block_x(1:nb, 1:na) - &
626 : MATMUL(blkint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, 1)))
627 : l_block_y(1:nb, 1:na) = l_block_y(1:nb, 1:na) - &
628 : MATMUL(blkint(1:nb, 1:np, 2), TRANSPOSE(acint(1:na, 1:np, 1)))
629 : l_block_z(1:nb, 1:na) = l_block_z(1:nb, 1:na) - &
630 : MATMUL(blkint(1:nb, 1:np, 3), TRANSPOSE(acint(1:na, 1:np, 1)))
631 : END IF
632 : END IF
633 : !$ CALL omp_unset_lock(locks(hash))
634 : IF (calculate_forces) THEN
635 : IF (ASSOCIATED(p_block)) THEN
636 : katom = alist_ac%clist(kac)%catom
637 : DO i = 1, 3
638 : j = i + 1
639 : IF (iatom <= jatom) THEN
640 : fa(i) = SUM(p_block(1:na, 1:nb)* &
641 : MATMUL(acint(1:na, 1:np, j), TRANSPOSE(bchint(1:nb, 1:np, 1))))
642 : fb(i) = SUM(p_block(1:na, 1:nb)* &
643 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j))))
644 : ELSE
645 : fa(i) = SUM(p_block(1:nb, 1:na)* &
646 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, j))))
647 : fb(i) = SUM(p_block(1:nb, 1:na)* &
648 : MATMUL(bcint(1:nb, 1:np, j), TRANSPOSE(achint(1:na, 1:np, 1))))
649 : END IF
650 : force_thread(i, iatom) = force_thread(i, iatom) + f0*fa(i)
651 : force_thread(i, katom) = force_thread(i, katom) - f0*fa(i)
652 : force_thread(i, jatom) = force_thread(i, jatom) + f0*fb(i)
653 : force_thread(i, katom) = force_thread(i, katom) - f0*fb(i)
654 : END DO
655 :
656 : IF (use_virial) THEN
657 : rac = alist_ac%clist(kac)%rac
658 : rbc = alist_bc%clist(kbc)%rac
659 : CALL virial_pair_force(pv_thread, f0, fa, rac)
660 : CALL virial_pair_force(pv_thread, f0, fb, rbc)
661 : END IF
662 : END IF
663 : END IF
664 :
665 : IF (do_dR) THEN
666 : i = 1; j = 2;
667 : katom = alist_ac%clist(kac)%catom
668 : IF (iatom <= jatom) THEN
669 : h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
670 : (deltaR(i, iatom) - deltaR(i, katom))* &
671 : MATMUL(acint(1:na, 1:np, j), TRANSPOSE(bchint(1:nb, 1:np, 1)))
672 :
673 : h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
674 : (deltaR(i, jatom) - deltaR(i, katom))* &
675 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j)))
676 : ELSE
677 : h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
678 : (deltaR(i, iatom) - deltaR(i, katom))* &
679 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, j)))
680 : h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
681 : (deltaR(i, jatom) - deltaR(i, katom))* &
682 : MATMUL(bcint(1:nb, 1:np, j), TRANSPOSE(achint(1:na, 1:np, 1)))
683 : END IF
684 :
685 : i = 2; j = 3;
686 : katom = alist_ac%clist(kac)%catom
687 : IF (iatom <= jatom) THEN
688 : r_2block(1:na, 1:nb) = r_2block(1:na, 1:nb) + &
689 : (deltaR(i, iatom) - deltaR(i, katom))* &
690 : MATMUL(acint(1:na, 1:np, j), TRANSPOSE(bchint(1:nb, 1:np, 1)))
691 :
692 : r_2block(1:na, 1:nb) = r_2block(1:na, 1:nb) + &
693 : (deltaR(i, jatom) - deltaR(i, katom))* &
694 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j)))
695 : ELSE
696 : r_2block(1:nb, 1:na) = r_2block(1:nb, 1:na) + &
697 : (deltaR(i, iatom) - deltaR(i, katom))* &
698 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, j)))
699 : r_2block(1:nb, 1:na) = r_2block(1:nb, 1:na) + &
700 : (deltaR(i, jatom) - deltaR(i, katom))* &
701 : MATMUL(bcint(1:nb, 1:np, j), TRANSPOSE(achint(1:na, 1:np, 1)))
702 : END IF
703 :
704 : i = 3; j = 4;
705 : katom = alist_ac%clist(kac)%catom
706 : IF (iatom <= jatom) THEN
707 : r_3block(1:na, 1:nb) = r_3block(1:na, 1:nb) + &
708 : (deltaR(i, iatom) - deltaR(i, katom))* &
709 : MATMUL(acint(1:na, 1:np, j), TRANSPOSE(bchint(1:nb, 1:np, 1)))
710 :
711 : r_3block(1:na, 1:nb) = r_3block(1:na, 1:nb) + &
712 : (deltaR(i, jatom) - deltaR(i, katom))* &
713 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j)))
714 : ELSE
715 : r_3block(1:nb, 1:na) = r_3block(1:nb, 1:na) + &
716 : (deltaR(i, iatom) - deltaR(i, katom))* &
717 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, j)))
718 : r_3block(1:nb, 1:na) = r_3block(1:nb, 1:na) + &
719 : (deltaR(i, jatom) - deltaR(i, katom))* &
720 : MATMUL(bcint(1:nb, 1:np, j), TRANSPOSE(achint(1:na, 1:np, 1)))
721 : END IF
722 :
723 : END IF
724 : IF (doat) THEN
725 : IF (ASSOCIATED(p_block)) THEN
726 : katom = alist_ac%clist(kac)%catom
727 : IF (iatom <= jatom) THEN
728 : atk = SUM(p_block(1:na, 1:nb)* &
729 : MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, 1))))
730 : ELSE
731 : atk = SUM(p_block(1:nb, 1:na)* &
732 : MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, 1))))
733 : END IF
734 : at_thread(katom) = at_thread(katom) + f0*atk
735 : END IF
736 : END IF
737 : EXIT ! We have found a match and there can be only one single match
738 : END IF
739 : END DO
740 : END DO
741 : END DO
742 : END IF
743 : END DO
744 :
745 : !$OMP DO
746 : !$ DO lock_num = 1, nlock
747 : !$ call omp_destroy_lock(locks(lock_num))
748 : !$ END DO
749 : !$OMP END DO
750 :
751 : !$OMP SINGLE
752 : !$ DEALLOCATE (locks)
753 : !$OMP END SINGLE NOWAIT
754 :
755 : !$OMP END PARALLEL
756 :
757 15018 : CALL release_sap_int(sap_int)
758 :
759 15018 : DEALLOCATE (basis_set, gpotential, spotential)
760 15018 : IF (calculate_forces) THEN
761 6431 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
762 : !$OMP DO
763 : DO iatom = 1, natom
764 23053 : atom_a = atom_of_kind(iatom)
765 23053 : ikind = kind_of(iatom)
766 92212 : force(ikind)%gth_ppnl(:, atom_a) = force(ikind)%gth_ppnl(:, atom_a) + force_thread(:, iatom)
767 : END DO
768 : !$OMP END DO
769 6431 : DEALLOCATE (atom_of_kind, kind_of)
770 : END IF
771 :
772 15018 : IF (calculate_forces .AND. use_virial) THEN
773 10582 : virial%pv_ppnl = virial%pv_ppnl + pv_thread
774 10582 : virial%pv_virial = virial%pv_virial + pv_thread
775 : END IF
776 :
777 15018 : IF (doat) THEN
778 280 : atcore(1:natom) = atcore(1:natom) + at_thread
779 : END IF
780 :
781 30036 : IF (calculate_forces .OR. doat) THEN
782 : ! If LSD, then recover alpha density and beta density
783 : ! from the total density (1) and the spin density (2)
784 6493 : IF (SIZE(matrix_p, 1) == 2) THEN
785 1982 : DO img = 1, nimages
786 : CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
787 1292 : alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
788 : CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
789 1982 : alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
790 : END DO
791 : END IF
792 : END IF
793 :
794 : END IF !ppnl_present
795 :
796 15018 : CALL timestop(handle)
797 :
798 30036 : END SUBROUTINE build_core_ppnl
799 :
800 : END MODULE core_ppnl
|
